CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100974_t0 (1030)

Formula C₁₀H₇ClN₂O₂

MW 222.63

InChIKey WWRJQRZVKPRYFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.6579

PSA 65.45

MR 58.4802

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.66394

PM7_Total_Energy_ev -2549.18186

PM7_Electronic_Energy_ev -14339.50636

PM7_Dipole_Debye 7.24196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 220.77

PM7_COSMO_Volue_cubic_ang 240.37

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 9.064

PM7_Global_Hardness_ev 4.532

PM7_Global_Softness_ev 0.22065313327449249

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.133

PM7_Electrophilicity_ev 2.8876275375110327

OPENEYE_Name 3-(2-chlorophenyl)-4-nitro-1~{H}-pyrrole

SMILES c1ccc(c(c1)c2c[nH]cc2[N+](=O)[O-])Cl

Canonical_SMILES Clc1ccccc1c1c[nH]cc1[N](=O)O

InChI 1/C10H7ClN2O2/c11-9-4-2-1-3-7(9)8-5-12-6-10(8)13(14)15/h1-6,12H

InChI_3D 1S/C10H8ClN2O2/c11-9-4-2-1-3-7(9)8-5-12-6-10(8)13(14)15/h1-6,12H,(H,14,15)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,9,15,11,12,13,14/E:(14,15)/CRV:13.5/rA:22nCCCCCCCCCCNN+O-OClHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d6s8;d4s7;s5s6;s9;s12;d12;s10;s1;s2;s3;s4;s5;s6;s11;/rC:-1.209,-3.1404,0;-2.204,-3.0403,0;-.6201,-2.3321,0;-2.6143,-2.1227,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;1.0015,0,0;-2.0297,-1.3051,0;.5008,1.5426,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;-2.4379,-.3922,0;-1.0048,-3.5968,0;-2.4966,-3.4458,0;-.1229,-2.3842,0;-3.1118,-2.0727,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;

Duplicates CHEMBL100974_t0;CHEMBL100974_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100974_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100974_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100974_t0.sdf

Formula	C₁₀H₇ClN₂O₂
MW	222.63
InChIKey	WWRJQRZVKPRYFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.6579
PSA	65.45
MR	58.4802
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.66394
PM7_Total_Energy_ev	-2549.18186
PM7_Electronic_Energy_ev	-14339.50636
PM7_Dipole_Debye	7.24196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	220.77
PM7_COSMO_Volue_cubic_ang	240.37
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	9.064
PM7_Global_Hardness_ev	4.532
PM7_Global_Softness_ev	0.22065313327449249
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.133
PM7_Electrophilicity_ev	2.8876275375110327
OPENEYE_Name	3-(2-chlorophenyl)-4-nitro-1~{H}-pyrrole
SMILES	c1ccc(c(c1)c2c[nH]cc2[N+](=O)[O-])Cl
Canonical_SMILES	Clc1ccccc1c1c[nH]cc1[N](=O)O
InChI	1/C10H7ClN2O2/c11-9-4-2-1-3-7(9)8-5-12-6-10(8)13(14)15/h1-6,12H
InChI_3D	1S/C10H8ClN2O2/c11-9-4-2-1-3-7(9)8-5-12-6-10(8)13(14)15/h1-6,12H,(H,14,15)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,9,15,11,12,13,14/E:(14,15)/CRV:13.5/rA:22nCCCCCCCCCCNN+O-OClHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d6s8;d4s7;s5s6;s9;s12;d12;s10;s1;s2;s3;s4;s5;s6;s11;/rC:-1.209,-3.1404,0;-2.204,-3.0403,0;-.6201,-2.3321,0;-2.6143,-2.1227,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;1.0015,0,0;-2.0297,-1.3051,0;.5008,1.5426,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;-2.4379,-.3922,0;-1.0048,-3.5968,0;-2.4966,-3.4458,0;-.1229,-2.3842,0;-3.1118,-2.0727,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;
Duplicates	CHEMBL100974_t0;CHEMBL100974_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100974_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100974_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100974_t0.sdf